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Tutuilamide B

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID c0f4da8f-8078-4d67-a40a-571d44ae036a
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2S)-N-[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-2-[[(E)-4-chloro-3-methylbut-3-enoyl]amino]propanoyl]amino]-3-methylbutanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C50H67ClN8O12/c1-10-34-44(64)54-35-20-21-39(62)59(48(35)68)37(24-31-14-12-11-13-15-31)49(69)58(9)36(23-32-16-18-33(60)19-17-32)45(65)56-41(27(4)5)50(70)71-30(8)42(47(67)53-34)57-46(66)40(26(2)3)55-43(63)29(7)52-38(61)22-28(6)25-51/h10-19,25-27,29-30,35-37,39-42,60,62H,20-24H2,1-9H3,(H,52,61)(H,53,67)(H,54,64)(H,55,63)(H,56,65)(H,57,66)/b28-25+,34-10-/t29-,30+,35-,36-,37-,39+,40-,41-,42-/m0/s1
InChI Key PYLRNHULHGBIRT-AQSLWEGCSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C50H67ClN8O12
Molecular Weight 1007.60 g/mol
Exact Mass 1006.4566973 g/mol
Topological Polar Surface Area (TPSA) 282.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 1.57
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 13

Synonyms

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DTXSID201047691

2D Structure

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2D Structure of Tutuilamide B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7735 77.35%
Caco-2 - 0.8676 86.76%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.5369 53.69%
OATP2B1 inhibitior - 0.5782 57.82%
OATP1B1 inhibitior + 0.7955 79.55%
OATP1B3 inhibitior + 0.9216 92.16%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8140 81.40%
BSEP inhibitior + 0.9524 95.24%
P-glycoprotein inhibitior + 0.7448 74.48%
P-glycoprotein substrate + 0.8740 87.40%
CYP3A4 substrate + 0.7404 74.04%
CYP2C9 substrate + 0.5955 59.55%
CYP2D6 substrate - 0.8695 86.95%
CYP3A4 inhibition + 0.5203 52.03%
CYP2C9 inhibition - 0.8024 80.24%
CYP2C19 inhibition - 0.7319 73.19%
CYP2D6 inhibition - 0.8875 88.75%
CYP1A2 inhibition - 0.8345 83.45%
CYP2C8 inhibition + 0.7668 76.68%
CYP inhibitory promiscuity - 0.8867 88.67%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.5194 51.94%
Eye corrosion - 0.9853 98.53%
Eye irritation - 0.9028 90.28%
Skin irritation - 0.7647 76.47%
Skin corrosion - 0.9180 91.80%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4220 42.20%
Micronuclear + 0.8900 89.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8595 85.95%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity + 0.5565 55.65%
Acute Oral Toxicity (c) III 0.6071 60.71%
Estrogen receptor binding + 0.8219 82.19%
Androgen receptor binding + 0.7313 73.13%
Thyroid receptor binding + 0.6131 61.31%
Glucocorticoid receptor binding + 0.6450 64.50%
Aromatase binding + 0.6099 60.99%
PPAR gamma + 0.8010 80.10%
Honey bee toxicity - 0.6626 66.26%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9720 97.20%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 99.69% 98.95%
CHEMBL5103 Q969S8 Histone deacetylase 10 98.80% 90.08%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 98.01% 89.67%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.90% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.18% 94.45%
CHEMBL4072 P07858 Cathepsin B 97.09% 93.67%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.76% 96.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 95.73% 93.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.87% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.97% 95.89%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 90.91% 89.44%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 90.74% 90.93%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 90.35% 85.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.04% 99.17%
CHEMBL255 P29275 Adenosine A2b receptor 89.79% 98.59%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.71% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.40% 95.89%
CHEMBL3310 Q96DB2 Histone deacetylase 11 87.73% 88.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.72% 95.50%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 87.09% 97.64%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.95% 85.14%
CHEMBL226 P30542 Adenosine A1 receptor 84.74% 95.93%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 83.90% 85.00%
CHEMBL268 P43235 Cathepsin K 82.20% 96.85%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.05% 97.14%
CHEMBL1949 P62937 Cyclophilin A 81.44% 98.57%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 81.36% 93.10%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 80.17% 88.42%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 146683665
LOTUS LTS0116527
wikiData Q104202986